SAXSdb — 7ei0

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1. Protein Identity and Related Structures Protein Identity & Related Structures

Cysteine proteinase falcipain 2a

Plasmodium falciparum (isolate 3D7)

State in the Current Structure

Assembly	Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Associated Components	Method and Experimental Conditions	Structure Quality
1	Protein homooligomer Homooligomer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count	Chain A； UniProt 244–484 Chain B； UniProt 244–484	Non-standard monomer：Yes (specific site not provided by mmCIF)	PGE TRIETHYLENE GLYCOL × 4 SO4 SULFATE ION × 2 EDO 1,2-ETHANEDIOL × 3 NA SODIUM ION × 2 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；300 K；ethylene glycol, ammonium sulfate	Resolution 3.40 Å R-free 0.285

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB	Difference from Current Entry 7EI0	Assembly / Oligomeric State	Construct	Mutations and Modifications	Ligands, Ions and Non-polymers	Method and Experimental Conditions	Structure Quality
6JW9 Crystal structure of E-64 inhibited falcipain 2 from Plasmodium falciparum, strain 3D7 Deposited 2019-04-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain A 244–484（241 aa）	Not recorded	E64 N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；0.4 M Ammonium Sulfate, 0.1 M Sodium Citrate, 25% Ethylene Glycol, 5 mM MgSO4	Resolution 3.50 Å R-free 0.328
6JW9 Crystal structure of E-64 inhibited falcipain 2 from Plasmodium falciparum, strain 3D7 Deposited 2019-04-18	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain B 244–484（241 aa）	Not recorded	No recorded non-water small molecule	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 5；293 K；0.4 M Ammonium Sulfate, 0.1 M Sodium Citrate, 25% Ethylene Glycol, 5 mM MgSO4	Resolution 3.50 Å R-free 0.328
8GT0 Structure of falcipain and human Stefin A complex Deposited 2022-09-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain A 244–484（241 aa）	Not recorded	GOL GLYCEROL × 38 NA SODIUM ION × 10 PEG DI(HYDROXYETHYL)ETHER × 9 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 8 EDO 1,2-ETHANEDIOL × 7 PG4 TETRAETHYLENE GLYCOL × 16 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；290 K；0.05 M cadmium chloride, 0.1 M Na HEPES pH 7.5, 1.0 M sodium acetate and 5 mM MgSO4	Resolution 3.28 Å R-free 0.299
8GT0 Structure of falcipain and human Stefin A complex Deposited 2022-09-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric	Chain C 244–484（241 aa）	Not recorded	GOL GLYCEROL × 23 NA SODIUM ION × 13 PEG DI(HYDROXYETHYL)ETHER × 11 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 2 EDO 1,2-ETHANEDIOL × 4 PG4 TETRAETHYLENE GLYCOL × 14 SO4 SULFATE ION × 5 CL CHLORIDE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；290 K；0.05 M cadmium chloride, 0.1 M Na HEPES pH 7.5, 1.0 M sodium acetate and 5 mM MgSO4	Resolution 3.28 Å R-free 0.299
8GT0 Structure of falcipain and human Stefin A complex Deposited 2022-09-07	Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric	Chain E 244–484（241 aa）	Not recorded	GOL GLYCEROL × 3 NA SODIUM ION × 2 PEG DI(HYDROXYETHYL)ETHER × 4 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 3 PG4 TETRAETHYLENE GLYCOL × 1 SO4 SULFATE ION × 1	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；290 K；0.05 M cadmium chloride, 0.1 M Na HEPES pH 7.5, 1.0 M sodium acetate and 5 mM MgSO4	Resolution 3.28 Å R-free 0.299
8GT7 Structure of falcipain and human Stefin A mutant complex Deposited 2022-09-07	Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics	Assembly 1 Protein heterocomplex Heteromer；Protein × 6 PDB declaration: hexameric	Chain A 244–484（241 aa） Chain C 244–484（241 aa）	Not recorded	GOL GLYCEROL × 65 NA SODIUM ION × 44 PG4 TETRAETHYLENE GLYCOL × 48 SO4 SULFATE ION × 5 PEG DI(HYDROXYETHYL)ETHER × 54 PE8 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL × 12 EDO 1,2-ETHANEDIOL × 8	X-RAY DIFFRACTION X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；290 K；0.05 M cadmium chloride, 0.1 M Na HEPES pH 7.5 and 1.5 M sodium acetate	Resolution 3.28 Å R-free 0.300

3 other PDB entries and 6 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence

UniProt name	Q8I6U4_PLAF7
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 1–241； UniProt 244–484 Author chain B； PDBConstruct 1–241； UniProt 244–484

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	7ei0
Deposition date deposition_date	2021-03-30
Structure title title	Crystal structure of falcipain 2 from 3D7 strain
Keywords keywords	malaria, plasmodium, protease, falcipain 2, drug target, HYDROLASE; HYDROLASE
Experimental Method method	X-RAY DIFFRACTION

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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier	27.11 Å
Radius of gyration Rg (electron density) rg_electron	26.55 Å
Forward intensity I(0) i0	52160700.00
Molecular weight molecular_weight	55510.0 kDa
Excluded volume excluded_volume	69063 Å³
Envelope volume envelope_volume	85629 Å³
Hydration-shell volume shell_volume	27607 Å³
Envelope diameter envelope_diameter	98.2 Å
Shell Rg shell_rg	33.09 Å
Envelope Rg envelope_rg	26.88 Å
Shape Rg shape_rg	26.52 Å
Total Rg total_rg	27.33 Å
Total atoms total_atoms	3965
Residues n_residues	480
Spherical-harmonic order n_harmonics	20
q range q_range	— – 0.5000 Å⁻¹
Data points n_points	101
Shell type shell_type	directional
Solvent electron density solvent_density	0.3340 e/Å³
Shell contrast contrast_shell	0.0300 e/Å³
CRYSOL version crysol_version	4.1.3

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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax	92.1 Å
Rg (real space) rg_real	27.22 Å
Rg uncertainty (real space) rg_real_error	0.80 Å
I(0) (real space) i0_real	5.2160e+07
I(0) uncertainty (real space) i0_real_error	8.4120e+05
Rg (reciprocal space) rg_reciprocal	27.19 Å
I(0) (reciprocal space) i0_reciprocal	52160000.0000
Solution quality estimate total_estimate	0.7890
Solution quality rating solution_quality	GOOD a GOOD solution
P(r) peaks n_peaks	1
Primary peak position r_peak_primary	90.6 Å
Skewness Skewness skewness	0.438
Kurtosis Kurtosis kurtosis	-0.351
Angular range angular_range	— – 0.2950 Å⁻¹
Current regularization parameter α current_alpha	0.0000
Highest regularization parameter α highest_alpha	12590000.0000
Real-space data points n_real_points	60
GNOM version gnom_version	4.1.3
Quality Criteria quality_criteria	AN1: 0.000; Oscil: 0.800; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.854; Smooth: 0.000

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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (7)

Entity 1 Entity 1 polymer

Description description	Cysteine proteinase falcipain 2a
Molecular weight formula_weight	27262.7 kDa
EC 编号 ec_number	3.4.22.-
Source method src_method	man
Copy count entity_count	2

Polymer Polymer

Polymer type type	polypeptide(L)
Chain IDs strand_id	A,B
Atom count atom_count	4037

QMNYEEVIKKYKGNENFDHAAYDWRLHSGVTPVKDQKNCGSCWAFSSIGSVESQYAIRKNKLITLSEQELVDCSFKNYGCNGGLINNAFEDMIELGGICTDDDYPYVSDAPNLCNIDRCTEKYGIKNYLSVPDNKLKEALRFLGPISISVAVSDDFAFYKEGIFDGECGDQLNHAVMLVGFGMKEIVNPLTKKGEKHYYYIIKNSWGQQWGERGFINIETDESGLMRKCGLGTDAFIPLIE

来源 Source

来源生物 organism	Plasmodium falciparum (isolate 3D7)
NCBI Class编号 ncbi_taxonomy_id	36329
宿主生物 host_organism	Escherichia coli

Entity 2 Entity 2 non-polymer

Description description	TRIETHYLENE GLYCOL
Molecular weight formula_weight	150.2 kDa
Source method src_method	syn
Copy count entity_count	4

Entity 3 Entity 3 non-polymer

Description description	SULFATE ION
Molecular weight formula_weight	96.1 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 4 Entity 4 non-polymer

Description description	1,2-ETHANEDIOL
Molecular weight formula_weight	62.1 kDa
Source method src_method	syn
Copy count entity_count	3

Entity 5 Entity 5 non-polymer

Description description	SODIUM ION
Molecular weight formula_weight	23.0 kDa
Source method src_method	syn
Copy count entity_count	2

Entity 6 Entity 6 non-polymer

Description description	CHLORIDE ION
Molecular weight formula_weight	35.5 kDa
Source method src_method	syn
Copy count entity_count	1

Entity 7 Entity 7 water

Description description	water
Molecular weight formula_weight	18.0 kDa
Source method src_method	nat
Copy count entity_count	53

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7. Fold Classification (SCOP + CATH) 1 domains

CATH v4.4 (1 domains)

Domain ID domain_id	7ei0A01
Class class	3 — Alpha Beta
Architecture architecture	90 — Alpha-Beta Complex
Topology topology	70 — Cathepsin B; Chain A
Homologous superfamily homologous superfamily	10 — Cysteine proteinases

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8. Citations (1)

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Unit-cell length a length_a	115.550 Å
Unit-cell length b length_b	115.550 Å
Unit-cell length c length_c	240.891 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	16

Space group space_group	P 41 21 2
Space-group number int_tables_number	92
Crystal system crystal_system	—

Resolution resolution	3.400 Å
Low-resolution limit resolution_low	38.688 Å
R factor r_factor	0.2633
R_work r_work	0.2622
R_free r_free	0.2855

fit	/app/data/saxs_computation/ei/7ei0/7ei0.fit
pddf	/app/data/pr_computation/ei/7ei0/7ei0.pr.out
profile	/app/data/saxs_computation/ei/7ei0/7ei0.dat

Crystal structure of falcipain 2 from 3D7 strain